Bioallethrin_S_CONF68_octanol

Title:	Bioallethrin_S_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454222
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF68_octanol
O	-0.430265	-0.294617	-1.724852
O	-0.217221	-0.258848	0.501502
O	-3.985898	-2.512201	0.437735
C	2.394380	1.341434	-0.306493
C	2.740029	-0.038416	0.167366
C	1.685189	0.133567	-0.899772
C	1.670797	2.272417	0.633824
C	3.352788	2.055992	-1.227102
C	4.017307	-0.698500	-0.191972
C	0.271866	-0.157060	-0.597972
C	5.023477	-0.959889	0.647036
C	-1.827039	-0.587084	-1.661686
C	6.267266	-1.647163	0.170648
C	5.017874	-0.601079	2.101122
C	-2.197855	-1.958060	-1.104891
C	-2.630664	0.396822	-0.852166
C	-3.526556	-0.222726	-0.067821
C	-3.338755	-1.673388	-0.154556
C	-2.427197	1.858472	-1.000007
C	-4.521807	0.417209	0.847289
C	-3.856969	0.888781	2.106754
C	-3.802625	2.154305	2.502534
H	2.344705	-0.279923	1.149446
H	1.983899	-0.108657	-1.914224
H	1.037144	2.972193	0.083726
H	1.048015	1.753900	1.360040
H	2.398044	2.863714	1.194145
H	3.824199	1.387522	-1.947295
H	2.837654	2.837188	-1.789819
H	4.148485	2.533365	-0.650738
H	4.133423	-0.989590	-1.232272
H	-2.135558	-0.504726	-2.706679
H	7.146834	-1.014488	0.318101
H	6.451245	-2.565537	0.734892
H	6.215532	-1.908357	-0.886513
H	5.093731	-1.496508	2.723960
H	5.887340	0.015125	2.345093
H	4.130365	-0.052499	2.411611
H	-1.378786	-2.438248	-0.565983
H	-2.515701	-2.654136	-1.883001
H	-2.040125	2.115886	-1.986201
H	-1.702870	2.217223	-0.262898
H	-3.350867	2.413142	-0.835385
H	-5.013031	1.256860	0.349586
H	-5.302455	-0.308403	1.092303
H	-3.379886	0.120425	2.708425
H	-3.300445	2.437114	3.419220
H	-4.265301	2.953439	1.934140

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.428462
O1	C10	1.334829
O2	C10	1.207646
O3	C18	1.213759
C4	C7	1.508144
C4	C5	1.499334
C4	C8	1.508860
C4	C6	1.521143
C5	C6	1.510314
C5	C9	1.481983
C5	H23	1.085858
C6	H24	1.084902
C6	C10	1.474120
C7	H25	1.092616
C7	H27	1.092007
C7	H26	1.088167
C8	H30	1.092343
C8	H28	1.089843
C8	H29	1.091916
C9	H31	1.086481
C9	C11	1.335903
C11	C14	1.497712
C11	C13	1.498767
C12	C15	1.525484
C12	H32	1.092693
C12	C16	1.506389
C13	H33	1.093462
C13	H35	1.090178
C13	H34	1.093449
C14	H38	1.088584
C14	H36	1.093378
C14	H37	1.093252
C15	H39	1.091731
C15	H40	1.091331
C15	C18	1.511895
C16	C19	1.483131
C16	C17	1.342259
C17	C18	1.465337
C17	C20	1.495817
C19	H42	1.093929
C19	H41	1.090259
C19	H43	1.089920
C20	H44	1.092714
C20	C21	1.500214
C20	H45	1.093598
C21	H46	1.086272
C21	C22	1.327082
C22	H47	1.082811
C22	H48	1.084323

Solvation input


CPCM Dielectric	-0.03050608Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42602377	Eh
Nuclear Repulsion	1824.18819993	Eh
Electronic Energy	-2789.61422370	Eh
One Electron Energy	-4935.11435725	Eh
Two Electron Energy	2145.50013356	Eh
Potential Energy	-1926.42433675	Eh
Kinetic Energy	960.99831298	Eh
Virial Ratio	2.00460741
Dispersion correction	-0.023882979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.55162	-20.93383	1.61779
y	12.64374	-10.85514	1.78860
z	4.34849	-6.02701	-1.67852
μ [Debye]			7.46864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42602377	Eh
Final Single Point Energy	-965.44990675
CPCM Dielectric	-0.03050608	Eh
Nuclear Repulsion	1824.18819993	Eh
Dispersion correction	-0.023882979	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License